A quantum ch emical study on the structural and electronic properties o f ۴-Bromo-۲-[(۲, ۴-dichloro-phenyl imino)-me thyl]-phenol

Schiff bases have been of growing interes t these years, they having imine gr oups (-C=N -) and phenyl rings. because the design of the supramolecular compo unds is high ly influenced by several factors s uch as th e central atom's coordination geometry, and the structural charac teristics of the ligand. [۱-۲]. In this work, we have investigated the electronic properties of this molecule of the ۴-Bromo-۲-[(۲, ۴-dichloro-phenylimino)-methyl]-p henol (BDPMP) comp ound was als o performe d at B۳LYP/۶-۳۱G* level.

کلیدواژه ها:

BDPMP ، DFT ، H OMO-LUM O ، Quantu m molecular descriptors